Hydroxychlorobactene glucoside laurate
| Internal ID | e9cf5644-0a4a-4123-b4d4-f1004b47878b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1 |
| InChI Key | NXEFUAFHBLRHFO-WHXPNOMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H86O7 |
| Molecular Weight | 895.30 g/mol |
| Exact Mass | 894.63735508 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 17.10 |
| Atomic LogP (AlogP) | 13.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 28 |
| lauryl-hydroxychlorobactene glucoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8734 | 87.34% |
| Caco-2 | - | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8985 | 89.85% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8097 | 80.97% |
| OATP1B3 inhibitior | + | 0.8234 | 82.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.9941 | 99.41% |
| P-glycoprotein inhibitior | + | 0.7666 | 76.66% |
| P-glycoprotein substrate | + | 0.5521 | 55.21% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.7059 | 70.59% |
| CYP2C9 inhibition | - | 0.5785 | 57.85% |
| CYP2C19 inhibition | - | 0.5377 | 53.77% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.5488 | 54.88% |
| CYP2C8 inhibition | + | 0.7146 | 71.46% |
| CYP inhibitory promiscuity | - | 0.6614 | 66.14% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8672 | 86.72% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8040 | 80.40% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8706 | 87.06% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.7489 | 74.89% |
| Thyroid receptor binding | + | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.7610 | 76.10% |
| Aromatase binding | - | 0.5185 | 51.85% |
| PPAR gamma | + | 0.7901 | 79.01% |
| Honey bee toxicity | - | 0.8389 | 83.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6853 | 68.53% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.90% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.51% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.44% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.03% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.34% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.25% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.51% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.94% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.74% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.25% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.02% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.53% | 97.21% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.53% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.70% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.38% | 97.79% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.29% | 83.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.98% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.76% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.27% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102427360 |
| LOTUS | LTS0101355 |
| wikiData | Q105187135 |